Related papers: Non-Markovian Vibrational Relaxation Dynamics at S…
The vibrational dynamics of adsorbate molecules in single-molecule junctions depend critically on the geometric structure and electronic interactions between molecule and substrate. Vibrations, excited mechanochemically or by external…
The diffusion and low vibrational motions of adsorbates on surfaces can be well described by a purely stochastic model, the so-called interacting single adsorbate model, for low-moderate coverages (\theta \lesssim 0.12). Within this model,…
Non-adiabatic molecular dynamics (NAMD) has become an essential computational technique for studying the photophysical relaxation of molecular systems after light absorption. These phenomena require approximations that go beyond the…
We have explored a simple microscopic model to simulate a thermally activated rate process where the associated bath which comprises a set of relaxing modes is not in an equilibrium state. The model captures some of the essential features…
A model of a bulk water system describing the vibrational motion of intramolecular and intermolecular modes is constructed, enabling analysis of its linear and nonlinear vibrational spectra, as well as the energy transfer processes between…
In this manuscript, we provide a general theory for how surface phonons couple to molecular adsorbates. Our theory maps the extended dynamics of a surface's atomic vibrational motions to a generalized Langevin equation, and by doing so…
Effective descriptions accounting for the evolution of quantum systems that are acted on by a bath are desirable. As the number of bath degrees of freedom increases and full quantum simulations turn out computationally prohibitive, simpler…
Non-adiabatic molecular dynamics simulations are used to analyze the role of different solvent degrees of freedom in the non-radiative relaxation of the first excited state of the hydrated electron. The relaxation occurs through a…
Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these…
The study of diffusion and low frequency vibrational motions of particles on metal surfaces is of paramount importance; it provides valuable information on the nature of the adsorbate-substrate and the substrate-substrate interactions. In…
The multimode Brownian model with nonlinear system-bath coupling offers a flexible framework for studying both intra- and intermolecular vibrational modes in condensed-phase molecular systems. This approach allows us to calculate linear and…
Stimulated Brillouin scattering recently allowed experimental excitation of surface acoustic resonances in micro-devices, enabling vibration at rates in the range of 50 MHz to 12 GHz. The experimental availability of such mechanical…
Lattice relaxations, surface phonon spectra, surface energies, and work functions are calculated for Rh(100) and Rh(110) surfaces using density-functional theory and the full-potential linearized augmented plane wave method. Both, the…
For sufficiently low reservoir temperatures, it is known that open quantum systems subject to decoherent interactions with the reservoir relax towards their ground state in the weak coupling limit. Within the framework of quantum master…
A novel quantum dynamical method to simulate vibronic reaction dynamics in molecules at metal surfaces is proposed. The method is based on the hierarchical quantum master equation approach and uses a discrete variable representation of the…
A quantum mechanical treatment of an asymmetric double-well potential (DWP) interacting with a heat bath is presented for circumstances where the contribution of higher vibrational levels to the relaxation dynamics cannot be excluded from…
Free surface flow problems including mixing processes in dam break flows and wave breaking phenomena are characterized by large deformation of the free surface. As such, they cannot be easily investigated by analytical and numerical mesh…
1H spin-lattice relaxation experiments have been performed for water - Bovine Serum Al-bumin (BSA) mixtures including 20% wt and 40% wt of BSA. The experiments have been carried out in a frequency range encompassing three orders of…
We consider a rotationally invariant system-bath (RISB) model in three-dimensional space that is described by a linear-rigid rotor independently coupled to three sets of harmonic-oscillator baths as functions of the Euler angle. While this…
Multi-dimensional spectroscopy represents a particularly insightful tool for investigating the interplay of nuclear and electronic dynamics, which plays an important role in a number of photophysical processes and photochemical reactions.…